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BDBM50591318

E3L061957
Internal ID: BDB061957
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB061957/BDB061957.sdf
Basic Properties
Compound ID
E3L061957
Internal ID
BDB061957
Molecular formula
C24H29ClN6O2
Molecular weight
468.989000
Exact mass
468.204052
XLogP
4.2904
TPSA
103.2300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2360.00000000 nM
1 activity record(s) imported
InChIKey
RUZADINCVKIRSK-NPALWHDTSA-N
SMILES
[H]/N=C1\N[C@](C)(c2cccc(Nc3cnc(C4CC4)nc3)c2Cl)CC(=O)N1[C@H]1CCO[C@@H](C)C1
Aliases
BDBM50591318 (preferred) (2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one (source_name) BDBM50591318 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50591318 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591318 Open - 10.7270/Q2988C16 PMID: 36216349
PubChem CID165412421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C1\N[C@](C)(c2cccc(Nc3cnc(C4CC4)nc3)c2Cl)CC(=O)N1[C@H]1CCO[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061957/BDB061957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061957/BDB061957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061957/BDB061957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061957/BDB061957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061957/BDB061957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50591318 IC50 2360 nM Low DOI: 10.7270/Q2988C16
PMID: 36216349 		1